(2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid

C13H24N2O3 — CID 79010449

IUPAC(2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)N1CCCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-10(2)11(12(16)17)14-13(18)15-8-6-4-3-5-7-9-15/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t11-/m1/s1
InChIKeyRIRANBASCOFFIX-LLVKDONJSA-N
MW256.35 g/mol
LogP2.07
Rot. Bonds3

About (2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid

(2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid (PubChem CID 79010449) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid
PubChem CID79010449
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)N1CCCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-10(2)11(12(16)17)14-13(18)15-8-6-4-3-5-7-9-15/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t11-/m1/s1
InChIKeyRIRANBASCOFFIX-LLVKDONJSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 79010025
(2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 79009778
(2S)-2-(piperidine-1-carbonylamino)propanoic acid
CID 945005
(2R,3S)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoic acid
CID 51420775
2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 4976371
(2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61188548
3,3-dimethyl-2-(piperidine-1-carbonylamino)butanoic acid
CID 61181637
(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 79180632
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 79010038
(2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid
CID 79009555
tert-butyl (2R)-3-methyl-2-(pyrrolidine-1-carbonylamino)butanoate
CID 113322495
3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid
CID 61187859

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid (CID 79010449) is (2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)N1CCCCCCC1)C(=O)O.
What is the InChIKey of (2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid?
The InChIKey is RIRANBASCOFFIX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10(2)11(12(16)17)14-13(18)15-8-6-4-3-5-7-9-15/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid?
(2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid has a molecular weight of 256.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 79010449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).